[2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)

C128H143F20O23S5+3 — CID 162199718

About [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)

[2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium) (PubChem CID 162199718) has the molecular formula C128H143F20O23S5+3 and a molecular weight of 2589.82 g/mol. Its IUPAC name is [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium).

Molecular Properties

• Compound Name: [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)
• PubChem CID: 162199718
• Molecular Formula: C128H143F20O23S5+3
• Molecular Weight: 2589.82 g/mol
• Exact Mass: 2587.83
• IUPAC Name: [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)
• SMILES: CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OCCCOC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.O=C(OCCCOC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H38F4O7.2C21H21S.2C20H24F8O8S.C18H15S/c1-23(29,30)28(31,32)38-13-20(39-22(34)25-6-18-3-19(7-25)11-27(36,10-18)15-25)12-37-21(33)24-4-16-2-17(5-24)9-26(35,8-16)14-24;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;2*21-16(22)9-35-18(36-10-17(16,23)24)12-4-11-5-13(18)8-15(6-11,7-12)14(29)33-2-1-3-34-19(25,26)20(27,28)37(30,31)32;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-20,35-36H,2-15H2,1H3;2*4-15H,1-3H3;2*11-13H,1-10H2,(H,30,31,32);1-15H/q;2*+1;;;+1
• InChIKey: ZRKPFRLNENZTKO-UHFFFAOYSA-N
• XLogP: 28.26
• TPSA: 319.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2589.82
LogP ≤ 5	28.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)?

The IUPAC name of [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium) (CID 162199718) is [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium).

What is the SMILES notation for [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)?

The canonical SMILES for [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium) is CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OCCCOC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.O=C(OCCCOC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)?

The InChIKey is ZRKPFRLNENZTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F4O7.2C21H21S.2C20H24F8O8S.C18H15S/c1-23(29,30)28(31,32)38-13-20(39-22(34)25-6-18-3-19(7-25)11-27(36,10-18)15-25)12-37-21(33)24-4-16-2-17(5-24)9-26(35,8-16)14-24;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;2*21-16(22)9-35-18(36-10-17(16,23)24)12-4-11-5-13(18)8-15(6-11,7-12)14(29)33-2-1-3-34-19(25,26)20(27,28)37(30,31)32;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-20,35-36H,2-15H2,1H3;2*4-15H,1-3H3;2*11-13H,1-10H2,(H,30,31,32);1-15H/q;2*+1;;;+1.

What are the key properties of [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)?

[2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium) has a molecular weight of 2589.82 g/mol, XLogP of 28.26, 34 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium) is sourced from PubChem (CID 162199718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).